[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

C21H30N4O7 — CID 170056044

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (PubChem CID 170056044) has the molecular formula C21H30N4O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
• PubChem CID: 170056044
• Molecular Formula: C21H30N4O7
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.21
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
• SMILES: CCC(=O)O[C@H]1[C@@H](O)[C@](C)(c2ccc3c(N)ncnn23)O[C@@H]1COCOC(=O)C(C)(C)C
• InChI: InChI=1S/C21H30N4O7/c1-6-15(26)31-16-13(9-29-11-30-19(28)20(2,3)4)32-21(5,17(16)27)14-8-7-12-18(22)23-10-24-25(12)14/h7-8,10,13,16-17,27H,6,9,11H2,1-5H3,(H2,22,23,24)/t13-,16-,17-,21+/m1/s1
• InChIKey: WLVPNMCCPLYZAU-SJBXNIEPSA-N
• XLogP: 1.17
• TPSA: 147.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (CID 170056044) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is CCC(=O)O[C@H]1[C@@H](O)[C@](C)(c2ccc3c(N)ncnn23)O[C@@H]1COCOC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?

The InChIKey is WLVPNMCCPLYZAU-SJBXNIEPSA-N. The full InChI is InChI=1S/C21H30N4O7/c1-6-15(26)31-16-13(9-29-11-30-19(28)20(2,3)4)32-21(5,17(16)27)14-8-7-12-18(22)23-10-24-25(12)14/h7-8,10,13,16-17,27H,6,9,11H2,1-5H3,(H2,22,23,24)/t13-,16-,17-,21+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate has a molecular weight of 450.49 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 170056044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).